N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

C22H22N4O4S — CID 136615948

IUPACN-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESCOc1cccc(CSc2nc(CC(=O)Nc3ccc(NC(C)=O)cc3)cc(=O)[nH]2)c1
InChIInChI=1S/C22H22N4O4S/c1-14(27)23-16-6-8-17(9-7-16)24-20(28)11-18-12-21(29)26-22(25-18)31-13-15-4-3-5-19(10-15)30-2/h3-10,12H,11,13H2,1-2H3,(H,23,27)(H,24,28)(H,25,26,29)
InChIKeyWFWLEOZBTTZDND-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.21
Rot. Bonds8

About N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (PubChem CID 136615948) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
PubChem CID136615948
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESCOc1cccc(CSc2nc(CC(=O)Nc3ccc(NC(C)=O)cc3)cc(=O)[nH]2)c1
InChIInChI=1S/C22H22N4O4S/c1-14(27)23-16-6-8-17(9-7-16)24-20(28)11-18-12-21(29)26-22(25-18)31-13-15-4-3-5-19(10-15)30-2/h3-10,12H,11,13H2,1-2H3,(H,23,27)(H,24,28)(H,25,26,29)
InChIKeyWFWLEOZBTTZDND-UHFFFAOYSA-N
XLogP3.21
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615913
N-(3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615857
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615935
N-(2,5-dimethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615861
N-(2,4-dimethylphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615921
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(4-phenoxyphenyl)acetamide
CID 136615688
2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136615866
N-cyclohexyl-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615890
N-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616061
N-[(2-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615893
N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616016
N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 135952709

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (CID 136615948) is N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is COc1cccc(CSc2nc(CC(=O)Nc3ccc(NC(C)=O)cc3)cc(=O)[nH]2)c1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The InChIKey is WFWLEOZBTTZDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-14(27)23-16-6-8-17(9-7-16)24-20(28)11-18-12-21(29)26-22(25-18)31-13-15-4-3-5-19(10-15)30-2/h3-10,12H,11,13H2,1-2H3,(H,23,27)(H,24,28)(H,25,26,29).
What are the key properties of N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide has a molecular weight of 438.51 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is sourced from PubChem (CID 136615948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).